1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 63005639

IUPAC1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccccc1OCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11(2)13-5-3-4-6-14(13)21-10-15(18)17-8-7-12(9-17)16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyJMFPLSFMSBYPMB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63005639) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63005639
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccccc1OCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11(2)13-5-3-4-6-14(13)21-10-15(18)17-8-7-12(9-17)16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyJMFPLSFMSBYPMB-UHFFFAOYSA-N
XLogP2.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 81196263
1-(4-benzoylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 18112391
1-[2-(2-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001774
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63005639) is 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccccc1OCC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMFPLSFMSBYPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)13-5-3-4-6-14(13)21-10-15(18)17-8-7-12(9-17)16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63005639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).